MMsINC Database Search


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MMsINC code: MMs02662763

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-13-9-5-4-8-12(13)15-14(17)10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5894 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.05439	SlogP: 2.57337	Reactive groups: 0

Topological Properties
Globularity: 0.0837855	Sterimol/B1: 3.30014	Sterimol/B2: 3.74082	Sterimol/B3: 4.19671
Sterimol/B4: 4.7206	Sterimol/L: 14.1501

Surface and Volume Properties
Accessible surface: 461.281	Positive charged surface: 273.721	Negative charged surface: 187.56	Volume: 224.25
Hydrophobic surface: 379.278	Hydrophilic surface: 82.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.